69310
  -OEChem-12190813172D

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M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
69310

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
32

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAFAAACAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-decanoyloxy-1-(decanoyloxymethyl)ethyl] decanoate

> <PUBCHEM_IUPAC_CAS_NAME>
decanoic acid [2-(1-oxodecoxy)-1-(1-oxodecoxymethyl)ethyl] ester

> <PUBCHEM_IUPAC_NAME>
1,3-di(decanoyloxy)propan-2-yl decanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-di(decanoyloxy)propan-2-yl decanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
capric acid [2-capryloxy-1-(capryloxymethyl)ethyl] ester

> <PUBCHEM_NIST_INCHI>
InChI=1/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3

> <PUBCHEM_CACTVS_XLOGP>
10.7

> <PUBCHEM_EXACT_MASS>
554.45464

> <PUBCHEM_MOLECULAR_FORMULA>
C33H62O6

> <PUBCHEM_MOLECULAR_WEIGHT>
554.84178

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
554.45464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
56311747

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
53287

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox ARYEXP: European Bioinformatics Institute (EBI) ArrayExpress Repository for Gene Expression Experiments Structure-Index Locator File <a href="http://www.epa.gov/ncct/dsstox/sdf_aryexp.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit the ArrayExpress Repository Microarray Experiment Accession ID E-GEOD-8396 <a href="http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8396"target="_blank">Display ArrayExpress Webpage</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
621-71-6
propane-1,2,3-triyl tridecanoate
tridecanoin C10:0

> <PUBCHEM_GENERIC_REGISTRY_NAME>
621-71-6

> <PUBCHEM_XREF_EXT_ID>
53287

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.epa.gov/ncct/dsstox/sdf_aryexp.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-GEOD-8396

> <PUBCHEM_CID_ASSOCIATIONS>
69310  1

$$$$